Geometry & MOs

Info

ID:	40003
PubChem CID:	8143394
Reduced:	SN4C19H27 (1)
Stoich.:	AB4C19D27 (1)
Weight, g/mol:	342.187818
ΔH_f, kcal/mol:	90.84
Dipole, Da:	5.74
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.829426
Charge, e:	0

Chem-info

IUPAC name:

5-cyclopropyl-2-[[(2R)-2-ethylpiperidin-1-yl]methyl]-4-phenyl-1,2,4-triazole-3-thione

Drug info:

PubChemData

Smile

CC[C@@H]1CCCC[NH+]1CN2C(=S)N(C(=N2)C3CC3)C4=CC=CC=C4

DOS

IR

Vibrations